PubChemLite - Bi 1265162 (C24H34ClN7O5P)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=C2)OCC(=O)NCCOCP(=O)(C)C)[N+](=C1CNC(=O)C3=NC(=CN=C3N)Cl)CC

InChI

InChI=1S/C24H33ClN7O5P/c1-5-31-17-8-7-16(37-14-20(33)27-9-10-36-15-38(3,4)35)11-18(17)32(6-2)21(31)13-29-24(34)22-23(26)28-12-19(25)30-22/h7-8,11-12H,5-6,9-10,13-15H2,1-4H3,(H3-,26,27,28,29,33,34)/p+1

InChIKey

DXVNYGRCASBPNU-UHFFFAOYSA-O

Compound name

3-amino-6-chloro-N-[[5-[2-[2-(dimethylphosphorylmethoxy)ethylamino]-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	567.21208	232.8
[M+Na]+	589.19402	237.2
[M-H]-	565.19752	235.0
[M+NH4]+	584.23862	234.5
[M+K]+	605.16796	227.8
[M+H-H2O]+	549.20206	222.4
[M+HCOO]-	611.20300	250.1
[M+CH3COO]-	625.21865	253.0
[M+Na-2H]-	587.17947	233.8
[M]+	566.20425	240.9
[M]-	566.20535	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21208

232.8

[M+Na]+

589.19402

237.2

[M-H]-

565.19752

235.0

[M+NH4]+

584.23862

234.5

[M+K]+

605.16796

227.8

[M+H-H2O]+

549.20206

222.4

[M+HCOO]-

611.20300

250.1

[M+CH3COO]-

625.21865

253.0

[M+Na-2H]-

587.17947

233.8

[M]+

566.20425

240.9

[M]-

566.20535

240.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bi 1265162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe